LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      full

pair_style      lj/cut/tip4p/long 1 2 1 1 0.14714951 8
bond_style      class2
angle_style     harmonic
kspace_style    pppm/tip4p 0.0001

read_data       data.h2o-quantum
Reading data file ...
  orthogonal box = (-0.025952 -0.072222 0.103767) to (12.398448 12.352178 12.528167)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  192 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  orthogonal box = (-0.025952 -0.072222 0.103767) to (12.398448 12.352178 12.528167)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  128 bonds
  reading angles ...
  64 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.014 seconds

pair_coeff  * 2  0.0     0.0
pair_coeff  1 1  0.1852  3.1589022

#q-tip4pf bond parameters
bond_coeff      1 0.9419 607.19354  -1388.6516 1852.577
angle_coeff     1 43.93  107.4

timestep        0.5

# mean velocity is higher than target T because of zero point energy
velocity        all create 800.0 1112 dist gaussian mom yes

thermo          100
thermo_style    custom step temp pe ke etotal

# some problem
fix      1 all gle 6 300.0 300.0 31415 qt-300k.A noneq qt-300k.C
Reading fix gle A matrix potential file qt-300k.A with DATE: 2014-11-24
Reading fix gle C matrix potential file qt-300k.C with DATE: 2014-11-24

#dump           1 all atom 100 h2o-smart.lammpstrj

#dump           2 all image 1000 h2o-smart.*.jpg element element #               zoom 1.4
#dump_modify    2 pad 5 element O H

#dump           3 all movie 100 movie.mp4 element element #               zoom 1.4
#dump_modify    3 pad 5 element O H

run             10000
PPPM initialization ...
  extracting TIP4P info from pair style
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.35241702
  grid = 10 10 10
  stencil order = 5
  estimated absolute RMS force accuracy = 0.022972221
  estimated relative force accuracy = 6.918016e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 4913 1000
WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4128499999999997. This may lead to errors. (src/comm.cpp:743)
WARNING: Increasing communication cutoff to 11.08905 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.294299
  ghost atom cutoff = 11.08905
  binsize = 5.1471495, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/tip4p/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.26 | 15.26 | 15.26 Mbytes
   Step          Temp          PotEng         KinEng         TotEng    
         0   800           -397.88978      455.46778      57.578       
       100   672.59627     -423.05803      382.93241     -40.125622    
       200   642.7945      -422.88912      365.96523     -56.923888    
       300   595.15413     -398.38522      338.84191     -59.543307    
       400   648.23893     -442.70557      369.06493     -73.640641    
       500   636.28828     -439.01776      362.26101     -76.756744    
       600   613.75302     -382.59032      349.4309      -33.159415    
       700   641.85336     -379.11424      365.4294      -13.684838    
       800   656.73353     -393.96173      373.9012      -20.060531    
       900   712.72591     -394.56039      405.7796       11.219218    
      1000   735.07415     -404.87727      418.50323      13.625962    
      1100   729.87129     -432.96844      415.54107     -17.427371    
      1200   732.67359     -412.60109      417.13651      4.5354281    
      1300   758.57128     -407.56411      431.88097      24.31686     
      1400   703.65294     -412.29438      400.61405     -11.680332    
      1500   707.50711     -391.16632      402.80836      11.642045    
      1600   760.56864     -449.63412      433.01814     -16.61598     
      1700   690.96947     -399.14487      393.39291     -5.7519593    
      1800   700.0083      -407.86093      398.53903     -9.3219029    
      1900   635.41271     -418.35264      361.76252     -56.590126    
      2000   727.05079     -424.9966       413.93526     -11.061344    
      2100   721.91858     -389.63897      411.01331      21.374345    
      2200   760.64822     -422.29111      433.06344      10.772333    
      2300   680.25722     -324.40315      387.29405      62.890907    
      2400   839.53164     -405.88813      477.97451      72.086381    
      2500   719.78632     -335.56118      409.79934      74.238165    
      2600   687.14399     -396.26189      391.21493     -5.0469605    
      2700   706.03814     -397.01332      401.97203      4.958703     
      2800   686.34521     -380.4118       390.76016      10.348354    
      2900   683.35077     -388.08949      389.05532      0.96583276   
      3000   788.7063      -429.00831      449.03788      20.029571    
      3100   691.13237     -409.05818      393.48565     -15.57253     
      3200   685.09696     -396.69729      390.04949     -6.647804     
      3300   790.62638     -441.56321      450.13105      8.5678409    
      3400   727.93158     -437.3897       414.43672     -22.952978    
      3500   688.32096     -398.11258      391.88502     -6.2275601    
      3600   672.26311     -403.29974      382.74273     -20.557008    
      3700   656.55301     -429.03577      373.79842     -55.237346    
      3800   669.62188     -432.60533      381.23899     -51.366343    
      3900   662.61705     -435.23032      377.25089     -57.979425    
      4000   616.42619     -392.95135      350.95283     -41.99852     
      4100   699.98414     -428.68992      398.52528     -30.164649    
      4200   777.7713      -440.38015      442.8122       2.4320567    
      4300   722.6928      -386.2941       411.4541       25.159998    
      4400   831.68682     -438.4136       473.50818      35.09458     
      4500   742.13295     -371.72848      422.52205      50.793574    
      4600   719.54244     -380.8246       409.66049      28.835893    
      4700   777.66511     -348.10818      442.75174      94.643567    
      4800   792.76323     -337.48191      451.34763      113.86572    
      4900   699.01688     -327.69856      397.97458      70.276023    
      5000   747.33968     -359.70967      425.48643      65.776758    
      5100   788.42911     -354.43106      448.88007      94.44901     
      5200   751.69688     -385.81538      427.96713      42.151751    
      5300   763.99906     -402.29755      434.97119      32.673645    
      5400   720.5586      -369.43571      410.23903      40.803321    
      5500   772.53711     -409.76347      439.8322       30.068732    
      5600   749.31881     -373.29579      426.61321      53.317427    
      5700   756.53426     -358.83004      430.72122      71.891183    
      5800   736.62838     -355.87282      419.38811      63.51529     
      5900   721.22531     -356.07297      410.61861      54.545634    
      6000   722.1121      -381.28043      411.12349      29.843065    
      6100   736.58343     -362.33416      419.36252      57.028362    
      6200   734.19103     -382.71246      418.00045      35.287984    
      6300   695.23318     -358.92951      395.82039      36.890879    
      6400   742.19546     -362.03636      422.55764      60.521283    
      6500   784.75709     -366.72566      446.78946      80.063793    
      6600   774.97061     -384.9182       441.21767      56.299473    
      6700   709.39441     -360.85386      403.88287      43.029009    
      6800   716.43933     -337.99249      407.89379      69.901293    
      6900   681.30612     -371.31629      387.89123      16.574933    
      7000   676.67892     -374.43203      385.2568       10.824775    
      7100   670.14995     -347.17502      381.53963      34.364614    
      7200   718.65664     -387.02586      409.15618      22.130315    
      7300   698.52911     -336.44308      397.69688      61.253797    
      7400   718.9944      -351.24533      409.34848      58.103142    
      7500   871.76283     -402.90914      496.32485      93.415701    
      7600   850.52291     -382.98699      484.23222      101.24524    
      7700   787.26776     -331.99367      448.21887      116.2252     
      7800   788.95486     -337.63888      449.17939      111.54052    
      7900   778.67627     -326.54658      443.32744      116.78086    
      8000   802.54009     -391.91936      456.91394      64.994579    
      8100   779.0057      -387.92392      443.51499      55.59107     
      8200   753.45906     -407.58393      428.97041      21.386477    
      8300   734.53253     -381.32099      418.19487      36.873887    
      8400   792.18073     -427.24824      451.016        23.767753    
      8500   760.41283     -405.89709      432.92943      27.032337    
      8600   794.18961     -414.35648      452.15972      37.803241    
      8700   714.21563     -372.82132      406.62776      33.806433    
      8800   745.03508     -367.67708      424.17434      56.497259    
      8900   832.99354     -395.44385      474.25214      78.808289    
      9000   811.18433     -381.38882      461.8354       80.446581    
      9100   751.43036     -346.4702       427.81539      81.345192    
      9200   770.01089     -302.53409      438.39393      135.85985    
      9300   745.35455     -300.72514      424.35623      123.63108    
      9400   801.52921     -331.36603      456.33841      124.97238    
      9500   748.90251     -312.0661       426.3762       114.3101     
      9600   832.87728     -348.72693      474.18595      125.45902    
      9700   764.11252     -357.01743      435.03579      78.018361    
      9800   882.59193     -388.40138      502.49023      114.08884    
      9900   763.73046     -355.21237      434.81827      79.6059      
     10000   862.05116     -401.35732      490.79566      89.438341    
Loop time of 7.8324 on 1 procs for 10000 steps with 192 atoms

Performance: 55.156 ns/day, 0.435 hours/ns, 1276.748 timesteps/s, 245.136 katom-step/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.8107     | 4.8107     | 4.8107     |   0.0 | 61.42
Bond    | 0.029216   | 0.029216   | 0.029216   |   0.0 |  0.37
Kspace  | 0.9237     | 0.9237     | 0.9237     |   0.0 | 11.79
Neigh   | 0.069661   | 0.069661   | 0.069661   |   0.0 |  0.89
Comm    | 0.079853   | 0.079853   | 0.079853   |   0.0 |  1.02
Output  | 0.00073287 | 0.00073287 | 0.00073287 |   0.0 |  0.01
Modify  | 1.906      | 1.906      | 1.906      |   0.0 | 24.33
Other   |            | 0.01259    |            |       |  0.16

Nlocal:            192 ave         192 max         192 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4012 ave        4012 max        4012 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          43832 ave       43832 max       43832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 43832
Ave neighs/atom = 228.29167
Ave special neighs/atom = 2
Neighbor list builds = 94
Dangerous builds = 0

Total wall time: 0:00:07
